5-[2-(3,4-dichlorophenyl)-5-methyl-4,5,6,7-tetrahydroindol-1-yl]furan-2-carboxylic acid

C20H17Cl2NO3 — CID 118591905

IUPAC5-[2-(3,4-dichlorophenyl)-5-methyl-4,5,6,7-tetrahydroindol-1-yl]furan-2-carboxylic acid
SMILESCC1CCc2c(cc(-c3ccc(Cl)c(Cl)c3)n2-c2ccc(C(=O)O)o2)C1
InChIInChI=1S/C20H17Cl2NO3/c1-11-2-5-16-13(8-11)10-17(12-3-4-14(21)15(22)9-12)23(16)19-7-6-18(26-19)20(24)25/h3-4,6-7,9-11H,2,5,8H2,1H3,(H,24,25)
InChIKeyCZWIYZXHUXFVQH-UHFFFAOYSA-N
MW390.27 g/mol
LogP5.87
Rot. Bonds3

About 5-[2-(3,4-dichlorophenyl)-5-methyl-4,5,6,7-tetrahydroindol-1-yl]furan-2-carboxylic acid

5-[2-(3,4-dichlorophenyl)-5-methyl-4,5,6,7-tetrahydroindol-1-yl]furan-2-carboxylic acid (PubChem CID 118591905) has the molecular formula C20H17Cl2NO3 and a molecular weight of 390.27 g/mol. Its IUPAC name is 5-[2-(3,4-dichlorophenyl)-5-methyl-4,5,6,7-tetrahydroindol-1-yl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[2-(3,4-dichlorophenyl)-5-methyl-4,5,6,7-tetrahydroindol-1-yl]furan-2-carboxylic acid
PubChem CID118591905
Molecular FormulaC20H17Cl2NO3
Molecular Weight390.27 g/mol
Exact Mass389.06
IUPAC Name5-[2-(3,4-dichlorophenyl)-5-methyl-4,5,6,7-tetrahydroindol-1-yl]furan-2-carboxylic acid
SMILESCC1CCc2c(cc(-c3ccc(Cl)c(Cl)c3)n2-c2ccc(C(=O)O)o2)C1
InChIInChI=1S/C20H17Cl2NO3/c1-11-2-5-16-13(8-11)10-17(12-3-4-14(21)15(22)9-12)23(16)19-7-6-18(26-19)20(24)25/h3-4,6-7,9-11H,2,5,8H2,1H3,(H,24,25)
InChIKeyCZWIYZXHUXFVQH-UHFFFAOYSA-N
XLogP5.87
TPSA55.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.27
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(3,4-dichlorophenyl)-5-methyl-4,5,6,7-tetrahydroindol-1-yl]furan-2-carboxylic acid?
The IUPAC name of 5-[2-(3,4-dichlorophenyl)-5-methyl-4,5,6,7-tetrahydroindol-1-yl]furan-2-carboxylic acid (CID 118591905) is 5-[2-(3,4-dichlorophenyl)-5-methyl-4,5,6,7-tetrahydroindol-1-yl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[2-(3,4-dichlorophenyl)-5-methyl-4,5,6,7-tetrahydroindol-1-yl]furan-2-carboxylic acid?
The canonical SMILES for 5-[2-(3,4-dichlorophenyl)-5-methyl-4,5,6,7-tetrahydroindol-1-yl]furan-2-carboxylic acid is CC1CCc2c(cc(-c3ccc(Cl)c(Cl)c3)n2-c2ccc(C(=O)O)o2)C1.
What is the InChIKey of 5-[2-(3,4-dichlorophenyl)-5-methyl-4,5,6,7-tetrahydroindol-1-yl]furan-2-carboxylic acid?
The InChIKey is CZWIYZXHUXFVQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17Cl2NO3/c1-11-2-5-16-13(8-11)10-17(12-3-4-14(21)15(22)9-12)23(16)19-7-6-18(26-19)20(24)25/h3-4,6-7,9-11H,2,5,8H2,1H3,(H,24,25).
What are the key properties of 5-[2-(3,4-dichlorophenyl)-5-methyl-4,5,6,7-tetrahydroindol-1-yl]furan-2-carboxylic acid?
5-[2-(3,4-dichlorophenyl)-5-methyl-4,5,6,7-tetrahydroindol-1-yl]furan-2-carboxylic acid has a molecular weight of 390.27 g/mol, XLogP of 5.87, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(3,4-dichlorophenyl)-5-methyl-4,5,6,7-tetrahydroindol-1-yl]furan-2-carboxylic acid is sourced from PubChem (CID 118591905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).